(3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea

C8H12N2O2 — CID 141038531

IUPAC(3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea
SMILESC=C(C)C(=O)/C(C)=N/C(=O)NC
InChIInChI=1S/C8H12N2O2/c1-5(2)7(11)6(3)10-8(12)9-4/h1H2,2-4H3,(H,9,12)/b10-6+
InChIKeyDFYHETIXSANTPE-UXBLZVDNSA-N
MW168.20 g/mol
LogP0.93
Rot. Bonds2

About (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea

(3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea (PubChem CID 141038531) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea.

Molecular Properties

Compound Name(3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea
PubChem CID141038531
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea
SMILESC=C(C)C(=O)/C(C)=N/C(=O)NC
InChIInChI=1S/C8H12N2O2/c1-5(2)7(11)6(3)10-8(12)9-4/h1H2,2-4H3,(H,9,12)/b10-6+
InChIKeyDFYHETIXSANTPE-UXBLZVDNSA-N
XLogP0.93
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-Methyl-3-oxopent-4-en-2-ylidene)urea
CID 57027379
(3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea
CID 141295581

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea?
The IUPAC name of (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea (CID 141038531) is (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea.
What is the SMILES notation for (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea?
The canonical SMILES for (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea is C=C(C)C(=O)/C(C)=N/C(=O)NC.
What is the InChIKey of (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea?
The InChIKey is DFYHETIXSANTPE-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(2)7(11)6(3)10-8(12)9-4/h1H2,2-4H3,(H,9,12)/b10-6+.
What are the key properties of (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea?
(3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea has a molecular weight of 168.20 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea is sourced from PubChem (CID 141038531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).